4,7-DIMETHYL-4-OCTANOL C10H22O structure

C10H22O structure
Molecular Formula C10H22O
Average mass 158.281 Da
Density 0.8±0.1 g/cm3
Boiling Point 194.5±8.0 °C at 760 mmHg
Flash Point 82.5±8.2 °C
Molar Refractivity 49.8±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 27.7±3.0 dyne/cm
Molar Volume 191.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37-60 Alfa Aesar B20225
      36/37/38 Alfa Aesar B20225
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20225
      H315-H319-H335 Alfa Aesar B20225
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20225
      Warning Alfa Aesar B20225
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20225
  • Gas Chromatography
    • Retention Index (Kovats):

      1043 (estimated with error: 41) NIST Spectra mainlib_114548, replib_5469
    • Retention Index (Normal Alkane):

      1066 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 260 C; End time: 1 min; Start time: 4.6 min; CAS no: 19781136; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jurgens, A.; Dotterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 91(12), 2004, 1969-1980.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 194.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.1±6.0 kJ/mol
Flash Point: 82.5±8.2 °C
Index of Refraction: 1.434
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.53
ACD/KOC (pH 5.5): 1440.68
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.53
ACD/KOC (pH 7.4): 1440.68
Polar Surface Area: 20 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 191.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): -11.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.114 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 188.9
 log Kow used: 3.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 324.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.47E-005 atm-m3/mole
 Group Method: 9.96E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.257E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.60 (KowWin est)
 Log Kaw used: -2.650 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.250
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4883
 Biowin2 (Non-Linear Model) : 0.2764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4659 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4575
 Biowin6 (MITI Non-Linear Model): 0.5128
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1217
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 13.6 Pa (0.102 mm Hg)
 Log Koa (Koawin est ): 6.250
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-007 
 Octanol/air (Koa) model: 4.37E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-006 
 Mackay model : 1.76E-005 
 Octanol/air (Koa) model: 3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.8377 E-12 cm3/molecule-sec
 Half-Life = 0.721 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.650 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 56.32
 Log Koc: 1.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.074 (BCF = 118.7)
 log Kow used: 3.60 (estimated)

 Volatilization from Water:
 Henry LC: 5.47E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 14.75 hours
 Half-Life from Model Lake : 266.4 hours (11.1 days)

 Removal In Wastewater Treatment:
 Total removal: 17.73 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 15.11 percent
 Total to Air: 2.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.799 17.3 1000 
 Water 15.1 900 1000 
 Soil 82.7 1.8e+003 1000 
 Sediment 1.39 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out